| Project/Area Number |
16074220
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | The Institute of Physical and Chemical Research (2006-2007)
Japan Synchrotron Radiation Research Institute (2004-2005) |
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Principal Investigator |
TAKATA Masaki The Institute of Physical and Chemical Research, Structural Materials Science Laboratory, Chief Scientist (60197100)
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| Co-Investigator(Kenkyū-buntansha) |
KUBOTA Yoshiki Osaka Prefeture University, School of Science, Associate Professor (50254371)
KATO Kenichi RIKEN SPring-8 Center, Scientist (90344390)
OISHI Yasuo Japan Synchrotron Radiation Institute, Research & Utilization Division, Scientist (20344400)
TANAKA Hiroshi Shimane University, Interdisciplinary Faculty of Science and Engineering, Associate Professor (10284019)
安達 隆文 財団法人高輝度光科学研究センター, 利用研究促進部門I・極限構造チーム, 研究員 (80372142)
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| Project Period (FY) |
2004 – 2007
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| Project Status |
Completed (Fiscal Year 2007)
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| Budget Amount *help |
¥24,800,000 (Direct Cost: ¥24,800,000)
Fiscal Year 2007: ¥7,100,000 (Direct Cost: ¥7,100,000)
Fiscal Year 2006: ¥7,100,000 (Direct Cost: ¥7,100,000)
Fiscal Year 2005: ¥7,100,000 (Direct Cost: ¥7,100,000)
Fiscal Year 2004: ¥3,500,000 (Direct Cost: ¥3,500,000)
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| Keywords | Microporous Coordination Polymer / Gas Adsorption / Snchrotron Powder Diffraction / Accurate Structure Analysis / Maximum Entropy Method / 多孔性配位高分子 / 放射光粉末加折法 / 静電ポテンシャル / MEM / 放射光 / 電子密度 / 集積型金属錯体 / 吸着 / 配位高分子 / 粉末X線回折 / 電子密度解析 / マキシマムエントロピー法 / 精密構造解析 / 水素 / 気体吸着 |
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| Research Abstract |
The aim of our research is to determine the precise crystal structure, including the electron densities, of nano-coordination space and adsorbed molecules by an in situ powder diffraction experiment of gas adsorption using high brilliance synchrotron light source at SPring-8 and the MEM(maximum entropy method)/Rietveld charge density analysis. Precise structural information will allow us to understand the interaction mechanism between the host framework and guest molecules in the nano-coordination space. We have revealed various crystal structures of porous coordination polymers with the adsorption of gas molecules.
In hydrogen adsorption on CPL-1, the electron densities of adsorbed hydrogen molecules were clearly observed in the nanochannels. It was suggested from the result that the metal-oxygen unit is associated with an attractive interaction site for hydrogen molecules and the cavity on the pore wall well-suited to the size of hydrogen molecule is important for the effective hydrog
… More
en accommodation.
CPL-1 was found to store acetylene with extremely high density beyond the safety compression limit at room temperature. From the MEM charge density, acetylene molecule was found to be trapped by double hydrogen bonds with the oxygen atoms on the pore wall. Furthermore, an intermediate adsorption state was also revealed for acetylene adsorption for the first time. The information on structural changes throughout the adsorption phenomena is very important and required for a feasible design of a porous framework.
Recently, the electrostatic potential based on the MEM charge density was developed and was found to be useful for understanding intermolecular interaction between guest and host framework.
The precise structural information obtained in this project is important for the understanding of gas adsorption phenomena in the nano-coordination space. It will also contribute to the design and the rational synthetic strategy of novel porous coordination Polymers as functional materials. Less
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